[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate

C13H15N3O7 — CID 51354907

IUPAC[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15N3O7/c1-2-4-14-13(21)22-6-7-9(18)10(19)11(23-7)16-5-3-8(17)15-12(16)20/h1,3,5,7,9-11,18-19H,4,6H2,(H,14,21)(H,15,17,20)/t7-,9-,10-,11-/m1/s1
InChIKeyAYKYGLUQKHKDHB-QCNRFFRDSA-N
MW325.28 g/mol
LogP-2.48
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate (PubChem CID 51354907) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate
PubChem CID51354907
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15N3O7/c1-2-4-14-13(21)22-6-7-9(18)10(19)11(23-7)16-5-3-8(17)15-12(16)20/h1,3,5,7,9-11,18-19H,4,6H2,(H,14,21)(H,15,17,20)/t7-,9-,10-,11-/m1/s1
InChIKeyAYKYGLUQKHKDHB-QCNRFFRDSA-N
XLogP-2.48
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101006549
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl oct-4-enoate
CID 90975610
2-[2-[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyloxy]ethoxy]ethyl N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]carbamate
CID 171355225
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
CID 10591323
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroperoxy-3-hydroxyoxolan-2-yl]methyl prop-2-ynoate
CID 175061467

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate (CID 51354907) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate is C#CCNC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate?
The InChIKey is AYKYGLUQKHKDHB-QCNRFFRDSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-2-4-14-13(21)22-6-7-9(18)10(19)11(23-7)16-5-3-8(17)15-12(16)20/h1,3,5,7,9-11,18-19H,4,6H2,(H,14,21)(H,15,17,20)/t7-,9-,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate?
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate has a molecular weight of 325.28 g/mol, XLogP of -2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 51354907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).